Dielectric constant and structure of liquid 18-crown-6 calculated from molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 101, Issue 6, 1997, Pages 1024-1034

  Leuwerink, F T H ^a   Briels, W J ^a  

^a UNIVERSITY OF TWENTE   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; CONFORMATIONS; CORRELATION METHODS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; PERMITTIVITY; POLARIZATION;

MOLECULAR DIPOLES; MOLECULAR SEPARATIONS;

CROWN ETHERS;

EID: 0031555727     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9613908     Document Type: Article

References (63)

1. Adams, D. J. Mol. Phys. 1980, 40, 1261.
2. Adams, D. J.; Adams, E. M. Mol. Phys. 1981, 42, 907.
3. Neumann, M.; Steinhauser O. Chem. Phys. Lett. 1983, 95, 417.
4. Onsager, L. J. Am. Chem. Soc. 1936, 58, 1486.
5. Kirkwood, J. G. J. Chem. Phys. 1939, 7, 911.
6. Barker, J. A., and Watts, R. O. Mol. Phys. 1973, 26, 789.
7. Ewald, P. Ann. Phys. 1921, 64, 253.
8. de Leeuw, S. W.; Perram J. W.; Smith, E. R. Proc. R. Soc. London, Ser. A 1980, 373, 27.
9. Neumann, M.; Steinhauser, O. Mol. Phys. 1980, 39, 437.
10. Neumann, M. Mol. Phys. 1983, 50, 841.
11. Neumann, M.; Steinhauser, O. Chem. Phys. Lett. 1983, 102, 508.
12. Neumann, M.; Steinhauser, O.; Pawley, G. S. Mol. Phys. 1984, 52, 97.
13. Neumann, M.; Steinhauser, O. Chem. Phys. Lett. 1984, 106, 563.
14. Neumann, M. Mol. Phys. 1986, 57, 97.
15. Neumann, M. Mol. Phys. 1986, 60, 225.
16. Petersen, H. G.; de Leeuw, S. W.; Perram, J. W. Mol. Phys. 1989, 66, 637.
17. Kusalik, P. G. Mol. Phys. 1989, 67, 67.
18. Kusalik, P. G.; Mandy, M. E.; Svishchev, I. M. J. Chem. Phys. 1994, 100, 7654.
19. Neumann, M. J. Chem. Phys. 1986, 85, 1567.
20. Anderson, J.; Ullo, J. J.; Yip, S. J. Chem. Phys. 1987, 87, 1726.
21. Alper, H. E.; Levy, R. M. J. Chem. Phys. 1989, 91, 1242.
22. Reddy, M. R.; Berkowitz, M. Chem. Phys. Lett. 1989, 155, 173.
23. Belhadj, M.; Alper, H. E.; Levy, R. M. Chem. Phys. Lett. 1991, 179, 13.
24. Smith, P. E.; van Gunsteren, W. F. J. Chem. Phys. 1994, 100, 3169.
25. Smith, P. E.; Brunne, R. M.; Mark, A. E.; van Gunsteren, W. F. J. Phys. Chem. 1993, 97, 2009.
26. Bovill, M. J.; Chadwick, D. J.; Sutherland, I. O. J. Chem. Soc., Perkin Trans. 1980, 2, 1529.
27. Wipff, G.; Weiner, P. K.; Kollman, P. A. J. Am. Chem. Soc. 1982, 104, 3249.
28. Weiner, P. K.; Profeta, S., Jr.; Wipff, G.; Havel, T.; Kuntz, I. D.; Langridge, R.; Kollman, P. A. Tetrahedron 1983, 39, 1113.
29. Howard, A. E.; Singh, U. C.; Billeter, M.; Kollman, P. A. J. Am. Chem. Soc. 1988, 110, 6984.
30. Billeter, M.; Howard, A. E.; Kuntz. I. D.; Kollman, P. A. J. Am. Chem. Soc. 1988, 110, 8385.
31. Straatsma, T. P.; McCammon, J. A. J. Chem. Phys. 1989, 91, 3631.
32. Dang, L. X.; Kollman, P. A. J. Am. Chem. Soc. 1990, 112, 5716.
33. Ha, Y. L.; Chakraborty, A. K. J. Phys. Chem. 1991, 95, 10781.
34. Sun, Y.; Kollman, P. A. J. Comput. Chem. 1992, 13, 33.
35. Leuwerink, F. T. H.; Harkema, S.; Briels, W. J.; Feil, D. J. Comput. Chem. 1993, 14, 899.
36. Troxler, L.; Wipff, G. J. Am. Chem. Soc. 1994, 116, 1468.
37. Leuwerink, F. T. H.; Briels, W. J. J. Chem. Phys. 1995, 103, 4637.
38. Leuwerink, F. T. H.; Briels, W. J. J. Phys. Chem. 1995, 99, 16549.
39. von Szentpály, L.; Shamovsky, I. L. J. Mol. Struct. (THEOCHEM) 1994, 305, 249.
40. van Eerden, J.; Harkema, S.; Feil, D. Acta Crystallor. 1990, B46, 222.
41. van Eerden, J.; Harkema, S.; Feil, D. J. Phys. Chem. 1988, 92, 5076.
42. Mazor, M. H.; McCammon, J. A.; Lybrand, T. P. J. Am. Chem. Soc. 1989, 111, 55.
43. Mazor, M. H.; McCammon, J. A.; Lybrand, T. P. J. Am. Chem. Soc. 1990, 112, 4411.
44. Dang, L. X.; Kollman, P. A. J. Phys. Chem. 1995, 99, 55.
45. Sun, Y.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 3599.
46. Kowall, T.; Geiger, A. J. Phys. Chem. 1995, 99, 5240.
47. Allen, M. P.; Tildesley, D. J. 1987 Computer Simulation of Liquids; Clarendon: Oxford.
48. Heyes, D. M. CCP5 Q. 1983, 8, 29.
49. Kusalik, P. G. J. Chem. Phys. 1990, 93, 3520.
50. van Gunsteren, W. F.; Berendsen, H. J. C. Groningen Molecular Simulation Library, Groningen, The Netherlands, 1987.
51. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
52. Ryckaert, J.; Ciccoti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
53. Weiner, S. J.; Kolmann, P. A.; Nguyen, D. T.; Case, D. A. J. Comput. Chem. 1986, 7, 230.
54. Kowall, T.; Geiger, A. J. Phys. Chem. 1994, 98, 6216.
55. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129.
56. Bressanini, D.; Gamba, A.; Morosi, G. J. Phys. Chem. 1990, 94, 4299.
57. van Eerden, J.; Briels, W. J.; Harkema, S.; Feil, D. Chem. Phys. Lett. 1989, 164, 370.
58. Vogel, H.; Weiss, A. Ber. Bunsen-Ges. Phys. Chem. 1980, 85, 539.
59. Lassegues, J. C.; Fouassier, M.; Viovy, J. L. Mol. Phys. 1983, 50, 417.
60. Richter, H.; Zeidler, M. D. Mol. Phys. 1985, 55, 49.
61. Evans, D. J.; Watts, R. O. Mol. Phys. 1976, 32, 93.
62. Perrin, R.; Decoret, C.; Bertholon, G.; Lamartine, R. Nouv. J. Chim. 1983, 7, 263.
63. Böttcher, C. J. F.; van Belle, O. C.; Bordewijk, P.; Rip, A. Theory of Electric Polarization; Elsevier: Amsterdam, 1973; Vol. 1.